GENERAL INFO

Title: 000220642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.250518969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8837 3.8801 0.7414 4.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4194 -70.6695 -65.0951 4.2858 0.2763 -0.1097

JOB |

Energies

Energy Value Units
SCF Done: -480.250494066 Eh
Zero-point correction 0.215271 Eh
Thermal correction to Energy 0.227855 Eh
Thermal correction to Enthalpy 0.228799 Eh
Thermal correction to Gibbs Free Energy 0.174735 Eh
Sum of electronic and zero-point Energies -480.035223 Eh
Sum of electronic and thermal Energies -480.022639 Eh
Sum of electronic and thermal Enthalpies -480.021695 Eh
Sum of electronic and thermal Free Energies -480.075759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6893 -3.9756 -0.7032 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1127 -71.5010 -65.0688 -3.8882 -0.3265 -0.0383

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